NIST 07081413173D 1 1.00000 -2487.99777 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 -5.8524 -0.6558 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5768 -0.2959 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8753 -2.0145 0.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 0.0977 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0754 -1.5057 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -0.3393 1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 1.4567 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6174 -2.5092 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 4.2012 3.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 3.8558 3.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5515 3.6224 2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 5.3690 4.1353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 2.9086 2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 4.5822 4.7660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 2.6880 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 2.3234 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 1.9769 -0.0570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 2.4413 2.9068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 0.7121 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6898 -1.6179 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7305 -3.5828 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 3.9002 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 6 2 0 4 7 1 0 7 16 1 0 9 12 1 0 10 14 1 0 13 18 1 0 15 17 1 0 1 2 2 0 2 5 1 0 5 8 2 0 8 3 1 0 1 3 1 0 9 10 1 0 10 13 2 0 13 16 1 0 16 15 2 0 15 11 1 0 9 11 2 0 2 19 1 0 5 20 1 0 8 21 1 0 11 22 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-07-08 > U355176 > B3LYP/6-31G* > 3.7785 debye > -2487.99776515 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.7388 0.0302 26.4650 2.0318 37.7176 0.4909 75.4322 0.0310 83.0032 0.1340 104.1626 0.4533 134.7732 0.2503 164.5529 0.5740 178.0447 0.0678 199.1424 0.5322 213.3018 0.5668 220.9099 0.0900 280.7098 1.8713 301.1382 4.4386 311.1049 0.1948 334.7568 0.0746 376.5020 0.9185 380.9008 0.7019 464.4662 3.4566 501.5615 6.6962 536.2484 1.7181 568.5568 13.4928 606.7600 4.0291 614.2511 2.0014 618.7333 5.2936 649.1412 28.3725 696.5779 0.8979 740.5869 7.1781 759.6719 33.4778 777.6484 45.8285 827.9891 63.3580 842.1576 7.8441 847.3776 3.2675 873.2773 19.0822 900.1445 0.7494 900.8600 8.3878 926.0442 65.2976 955.9290 33.9307 1044.8976 62.6553 1085.3741 509.8958 1125.3794 90.8886 1127.3193 44.5017 1199.0967 41.1194 1213.7943 40.3719 1269.6998 13.6339 1274.8719 197.0642 1298.0079 2.7765 1319.1329 204.1411 1384.5328 99.0669 1443.2981 110.8195 1464.1786 192.9533 1510.2435 76.6455 1587.9232 15.1131 1605.9432 6.1293 1622.6747 27.7101 1852.0863 305.6723 3247.8398 1.7493 3275.3577 2.2612 3293.4203 0.2401 3305.0327 0.2467 > 0.55666 GHz 0.16394 GHz 0.13490 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$